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SrAgN

Alexandria ALEX

Alex-ID: agm003108985 · Space group: Cm (#8)

Basic Information

Formula
SrAgN
Alex-ID
agm003108985
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
124.96
ų
Cell a
5.4306
Å
Cell b
3.9223
Å
Cell c
6.2499
Å
α angle
71.70
°
β angle
98.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAgN
Sr
2.00 · 33.3%
Ag
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3448
eV/atom
Formation energy
-0.1782
eV/atom
Corrected total energy
-26.0556
eV
Raw total energy
-26.0556
eV

Electronic Structure

Indirect band gap
0.5380
eV
Direct band gap
0.7823
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1021_spg8

Decomposition

Sr2AgN Sr6Ag16N SrN2

Computed at

2015-05-05 20:45:27

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003108985).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003108985
data_agm003108985
_cell_length_a     5.43059
_cell_length_b     3.92227
_cell_length_c     6.24994
_cell_angle_alpha  71.70103
_cell_angle_beta   98.19087
_cell_angle_gamma  90.00106
_cell_volume       124.96216
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.71203 0.14719 0.31407 1.00000
  Sr2 Sr 0.02818 0.36322 0.88239 1.00000
  Ag1 Ag 0.24920 0.60779 0.39316 1.00000
  Ag2 Ag 0.52882 0.91243 0.78410 1.00000
  N1 N 0.57691 0.47849 0.65207 1.00000
  N2 N 0.94337 0.73586 0.13694 1.00000
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